3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde

C29H24O6 — CID 139891703

IUPAC3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde
SMILESCOc1ccc(C(=O)c2ccccc2)c(O)c1Cc1c(OC)ccc(-c2cccc(C=O)c2)c1O
InChIInChI=1S/C29H24O6/c1-34-25-13-11-21(20-10-6-7-18(15-20)17-30)28(32)23(25)16-24-26(35-2)14-12-22(29(24)33)27(31)19-8-4-3-5-9-19/h3-15,17,32-33H,16H2,1-2H3
InChIKeyVKXBQFXEBMBHTR-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.42
Rot. Bonds8

About 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde

3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde (PubChem CID 139891703) has the molecular formula C29H24O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde.

Molecular Properties

Compound Name3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde
PubChem CID139891703
Molecular FormulaC29H24O6
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Name3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde
SMILESCOc1ccc(C(=O)c2ccccc2)c(O)c1Cc1c(OC)ccc(-c2cccc(C=O)c2)c1O
InChIInChI=1S/C29H24O6/c1-34-25-13-11-21(20-10-6-7-18(15-20)17-30)28(32)23(25)16-24-26(35-2)14-12-22(29(24)33)27(31)19-8-4-3-5-9-19/h3-15,17,32-33H,16H2,1-2H3
InChIKeyVKXBQFXEBMBHTR-UHFFFAOYSA-N
XLogP5.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-4-methoxy-3-propylphenyl)-phenylmethanone
CID 86122742
(3-ethyl-2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 18714090
(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
CID 70541463
(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
CID 169082393
(2-hydroxy-4-methoxy-3-prop-1-enylphenyl)-phenylmethanone
CID 67658213
(2-hydroxy-5-methoxy-3,4-diphenylphenyl)-phenylmethanone
CID 10948907
3-(3-hydroxy-4-methoxyphenyl)benzaldehyde
CID 53220736
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate
CID 70541465
3-(2-iodo-3-methoxyphenyl)benzaldehyde
CID 11078259
[4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone
CID 90646188
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde?
The IUPAC name of 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde (CID 139891703) is 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde.
What is the SMILES notation for 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde?
The canonical SMILES for 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde is COc1ccc(C(=O)c2ccccc2)c(O)c1Cc1c(OC)ccc(-c2cccc(C=O)c2)c1O.
What is the InChIKey of 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde?
The InChIKey is VKXBQFXEBMBHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O6/c1-34-25-13-11-21(20-10-6-7-18(15-20)17-30)28(32)23(25)16-24-26(35-2)14-12-22(29(24)33)27(31)19-8-4-3-5-9-19/h3-15,17,32-33H,16H2,1-2H3.
What are the key properties of 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde?
3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde has a molecular weight of 468.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde is sourced from PubChem (CID 139891703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).